ChemSpider 2D Image | 2-[(4,7-Dimethyl-2-quinazolinyl)amino]-6-methyl-5-(4-methylbenzyl)-4(1H)-pyrimidinone | C23H23N5O

2-[(4,7-Dimethyl-2-quinazolinyl)amino]-6-methyl-5-(4-methylbenzyl)-4(1H)-pyrimidinone

  • Molecular FormulaC23H23N5O
  • Average mass385.462 Da
  • Monoisotopic mass385.190247 Da
  • ChemSpider ID932321

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2-[(4,7-Dimethyl-2-chinazolinyl)amino]-6-methyl-5-(4-methylbenzyl)-4(1H)-pyrimidinon [German] [ACD/IUPAC Name]
2-[(4,7-Dimethyl-2-quinazolinyl)amino]-6-methyl-5-(4-methylbenzyl)-4(1H)-pyrimidinone [ACD/IUPAC Name]
2-[(4,7-Diméthyl-2-quinazolinyl)amino]-6-méthyl-5-(4-méthylbenzyl)-4(1H)-pyrimidinone [French] [ACD/IUPAC Name]
4(1H)-Pyrimidinone, 2-[(4,7-dimethyl-2-quinazolinyl)amino]-6-methyl-5-[(4-methylphenyl)methyl]- [ACD/Index Name]
2-[(4,7-dimethyl-2-quinazolinyl)amino]-6-methyl-5-(4-methylbenzyl)-4(3H)-pyrimidinone
2-[(4,7-dimethylquinazolin-2-yl)amino]-6-methyl-5-(4-methylbenzyl)pyrimidin-4(3H)-one
2-[(4,7-dimethylquinazolin-2-yl)amino]-6-methyl-5-[(4-methylphenyl)methyl]-1H-pyrimidin-4-one
708990-87-8 [RN]
AC1LLZGD
AKOS000629288
More...

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 08978548 [DBID]
ZINC00814364 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 644.7±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 95.1±3.0 kJ/mol
    Flash Point: 343.7±34.3 °C
    Index of Refraction: 1.666
    Molar Refractivity: 113.7±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.64
    ACD/LogD (pH 5.5): 4.44
    ACD/BCF (pH 5.5): 1339.72
    ACD/KOC (pH 5.5): 5702.39
    ACD/LogD (pH 7.4): 4.31
    ACD/BCF (pH 7.4): 992.64
    ACD/KOC (pH 7.4): 4225.06
    Polar Surface Area: 79 Å2
    Polarizability: 45.1±0.5 10-24cm3
    Surface Tension: 46.2±7.0 dyne/cm
    Molar Volume: 305.9±7.0 cm3

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  657.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  286.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.92E-015  (Modified Grain method)
    Subcooled liquid VP: 2.29E-012 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.4
       log Kow used: 4.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  35.319 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.68E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.058E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.02  (KowWin est)
  Log Kaw used:  -13.163  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.183
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5490
   Biowin2 (Non-Linear Model)     :   0.1127
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9130  (months      )
   Biowin4 (Primary Survey Model) :   2.9091  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4657
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4264
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  3.05E-010 Pa (2.29E-012 mm Hg)
  Log Koa (Koawin est  ): 17.183
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.83E+003 
       Octanol/air (Koa) model:  3.74E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 132.0982 E-12 cm3/molecule-sec
      Half-Life =     0.081 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.972 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.663E+006
      Log Koc:  6.669 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.392 (BCF = 246.7)
       log Kow used: 4.02 (estimated)

 Volatilization from Water:
    Henry LC:  1.68E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.842E+011  hours   (2.851E+010 days)
    Half-Life from Model Lake : 7.464E+012  hours   (3.11E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              30.99  percent
    Total biodegradation:        0.33  percent
    Total sludge adsorption:    30.66  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0053          1.28         1000       
   Water     9.19            1.44e+003    1000       
   Soil      87.9            2.88e+003    1000       
   Sediment  2.89            1.3e+004     0          
     Persistence Time: 2.64e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement